Detailed information for compound 405593

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1863.69 | Formula: C68H108I2N26O16S2
  • H donors: 24 H acceptors: 16 LogP: -6.66 Rotable bonds: 30
    Rule of 5 violations (Lipinski): 4
  • SMILES: CC[C@@H]([C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@H](NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)Cc1ccccc1)CCCN=C(N)N)C(=O)N)NC(=O)[C@@H](CCCN=C(N)N)N)Cc1cc(I)c(c(c1)I)O)[C@H](CC)C)C
  • InChi: 1S/C68H108I2N26O16S2/c1-5-33(3)51-63(111)91-44(26-35-14-8-7-9-15-35)60(108)88-41(18-12-22-83-67(77)78)57(105)93-46(54(72)102)31-113-114-32-47(94-55(103)39(71)16-10-20-81-65(73)74)62(110)90-43(27-36-24-37(69)53(101)38(70)25-36)56(104)86-29-48(97)85-30-49(98)87-40(17-11-21-82-66(75)76)58(106)95-52(34(4)6-2)64(112)92-45(28-50(99)100)61(109)89-42(59(107)96-51)19-13-23-84-68(79)80/h7-9,14-15,24-25,33-34,39-47,51-52,101H,5-6,10-13,16-23,26-32,71H2,1-4H3,(H2,72,102)(H,85,97)(H,86,104)(H,87,98)(H,88,108)(H,89,109)(H,90,110)(H,91,111)(H,92,112)(H,93,105)(H,94,103)(H,95,106)(H,96,107)(H,99,100)(H4,73,74,81)(H4,75,76,82)(H4,77,78,83)(H4,79,80,84)/t33-,34-,39+,40+,41+,42-,43+,44-,45+,46+,47+,51+,52-/m0/s1
  • InChiKey: UURSTBIPMBJHJP-XTOZWMPJSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0136 0.0211 0.0211
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0169 0.0304 0.0304
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0136 0.0211 0.0211
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.3667 1 1
Trichomonas vaginalis conserved hypothetical protein 0.3667 1 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.3667 1 1
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.0136 0.0211 0.0211
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.3667 1 1
Echinococcus multilocularis geranylgeranyl transferase type I beta subunit 0.0169 0.0304 0.0304
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.3667 1 1
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.0136 0.0211 0.5
Giardia lamblia Rrm3p helicase 0.3667 1 1
Entamoeba histolytica geranylgeranyl transferase beta subunit 0.0169 0.0304 0.0095
Giardia lamblia Rab geranylgeranyltransferase 0.0136 0.0211 0.0211
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.3667 1 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0101 0.0114 0.0114
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0169 0.0304 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.3667 1 1
Toxoplasma gondii hypothetical protein 0.0101 0.0114 1
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0169 0.0304 0.0304
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.0169 0.0304 1
Schistosoma mansoni hypothetical protein 0.3667 1 1
Loa Loa (eye worm) hypothetical protein 0.0136 0.0211 0.6954
Entamoeba histolytica DNA repair and recombination protein, putative 0.3667 1 1
Plasmodium vivax prenyltransferase alpha subunit, putative 0.0136 0.0211 0.5
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0136 0.0211 0.6954
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.0136 0.0211 0.0211
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.3667 1 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0136 0.0211 0.0211
Entamoeba histolytica hypothetical protein, conserved 0.3667 1 1
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0169 0.0304 0.0304
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0136 0.0211 0.6954
Echinococcus granulosus geranylgeranyl transferase type I beta subunit 0.0169 0.0304 0.0304
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.0136 0.0211 0.0211
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.3667 1 1

Activities

Activity type Activity value Assay description Source Reference
KL (binding) = 1700 nM Binding affinity towards the low-affinity site atrionatriuretic peptide receptor 1 of rabbit adrenal membrane ChEMBL. 1347790
KL (binding) = 1700 nM Binding affinity towards the low-affinity site atrionatriuretic peptide receptor 1 of rabbit adrenal membrane ChEMBL. 1347790

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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